5-[6-(aminomethyl)-1H-benzimidazol-2-yl]-3-(4-chlorophenyl)-1-methylpyrazol-4-ol;3-(4-chlorophenyl)-5-(6-isocyano-1H-benzimidazol-2-yl)-1-methylpyrazol-4-ol;methane

C38H36Cl2N10O2 — CID 158133695

IUPAC5-[6-(aminomethyl)-1H-benzimidazol-2-yl]-3-(4-chlorophenyl)-1-methylpyrazol-4-ol;3-(4-chlorophenyl)-5-(6-isocyano-1H-benzimidazol-2-yl)-1-methylpyrazol-4-ol;methane
SMILESC.C.Cn1nc(-c2ccc(Cl)cc2)c(O)c1-c1nc2ccc(CN)cc2[nH]1.[C-]#[N+]c1ccc2nc(-c3c(O)c(-c4ccc(Cl)cc4)nn3C)[nH]c2c1
InChIInChI=1S/C18H12ClN5O.C18H16ClN5O.2CH4/c1-20-12-7-8-13-14(9-12)22-18(21-13)16-17(25)15(23-24(16)2)10-3-5-11(19)6-4-10;1-24-16(17(25)15(23-24)11-3-5-12(19)6-4-11)18-21-13-7-2-10(9-20)8-14(13)22-18;;/h3-9,25H,2H3,(H,21,22);2-8,25H,9,20H2,1H3,(H,21,22);2*1H4
InChIKeyFTBWQFWKCUVYTO-UHFFFAOYSA-N
MW735.68 g/mol
LogP9.26
Rot. Bonds5

About 5-[6-(aminomethyl)-1H-benzimidazol-2-yl]-3-(4-chlorophenyl)-1-methylpyrazol-4-ol;3-(4-chlorophenyl)-5-(6-isocyano-1H-benzimidazol-2-yl)-1-methylpyrazol-4-ol;methane

5-[6-(aminomethyl)-1H-benzimidazol-2-yl]-3-(4-chlorophenyl)-1-methylpyrazol-4-ol;3-(4-chlorophenyl)-5-(6-isocyano-1H-benzimidazol-2-yl)-1-methylpyrazol-4-ol;methane (PubChem CID 158133695) has the molecular formula C38H36Cl2N10O2 and a molecular weight of 735.68 g/mol. Its IUPAC name is 5-[6-(aminomethyl)-1H-benzimidazol-2-yl]-3-(4-chlorophenyl)-1-methylpyrazol-4-ol;3-(4-chlorophenyl)-5-(6-isocyano-1H-benzimidazol-2-yl)-1-methylpyrazol-4-ol;methane.

Molecular Properties

Compound Name5-[6-(aminomethyl)-1H-benzimidazol-2-yl]-3-(4-chlorophenyl)-1-methylpyrazol-4-ol;3-(4-chlorophenyl)-5-(6-isocyano-1H-benzimidazol-2-yl)-1-methylpyrazol-4-ol;methane
PubChem CID158133695
Molecular FormulaC38H36Cl2N10O2
Molecular Weight735.68 g/mol
Exact Mass734.24
IUPAC Name5-[6-(aminomethyl)-1H-benzimidazol-2-yl]-3-(4-chlorophenyl)-1-methylpyrazol-4-ol;3-(4-chlorophenyl)-5-(6-isocyano-1H-benzimidazol-2-yl)-1-methylpyrazol-4-ol;methane
SMILESC.C.Cn1nc(-c2ccc(Cl)cc2)c(O)c1-c1nc2ccc(CN)cc2[nH]1.[C-]#[N+]c1ccc2nc(-c3c(O)c(-c4ccc(Cl)cc4)nn3C)[nH]c2c1
InChIInChI=1S/C18H12ClN5O.C18H16ClN5O.2CH4/c1-20-12-7-8-13-14(9-12)22-18(21-13)16-17(25)15(23-24(16)2)10-3-5-11(19)6-4-10;1-24-16(17(25)15(23-24)11-3-5-12(19)6-4-11)18-21-13-7-2-10(9-20)8-14(13)22-18;;/h3-9,25H,2H3,(H,21,22);2-8,25H,9,20H2,1H3,(H,21,22);2*1H4
InChIKeyFTBWQFWKCUVYTO-UHFFFAOYSA-N
XLogP9.26
TPSA163.84 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.68
LogP ≤ 59.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

5-(6-isocyano-1H-benzimidazol-2-yl)-1-methyl-3-(4-phenylphenyl)pyrazol-4-ol
CID 135988793
5-[6-(aminomethyl)-1H-benzimidazol-2-yl]-1-methyl-3-[4-(prop-1-en-2-ylamino)phenyl]pyrazol-4-ol
CID 136988228
5-(6-isocyano-1H-benzimidazol-2-yl)-3-(4-methylphenyl)-1-(2,2,2-trifluoroethyl)pyrazol-4-ol
CID 135988718
bis[bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]phosphanyl]-bis[bis(phosphanyl)phosphanyl]phosphanylphosphane;5-(6-isocyano-1H-benzimidazol-2-yl)-1-methyl-3-(4-phenylphenyl)pyrazol-4-ol;6-isocyano-2-[4-methoxy-2-methyl-5-(4-phenylphenyl)pyrazol-3-yl]-1H-benzimidazole;methane
CID 158430213
4-isocyanobenzene-1,2-diamine;6-isocyano-2-(4-methylphenyl)-1H-benzimidazole;4-methylbenzaldehyde;[2-(4-methylphenyl)-3H-benzimidazol-5-yl]methanamine
CID 167544017
1-methyl-3-(4-propylphenyl)-5-(3,5,6,7-tetrahydropyrrolo[3,4-f]benzimidazol-2-yl)pyrazol-4-ol
CID 135988674
2-[5-(4-chlorophenyl)-2-ethyl-4-hydroxypyrazol-3-yl]-3H-benzimidazole-5-carboximidamide
CID 135988870
2-[5-[4-(azidomethyl)phenyl]-4-hydroxy-2-methylpyrazol-3-yl]-3H-benzimidazole-5-carboxamide
CID 136988244
2-[5-(3-chlorophenyl)-4-hydroxy-2-methylpyrazol-3-yl]-3H-benzimidazole-5-carboxamide
CID 135988661
methyl N-[[4-[5-(6-carbamoyl-1H-benzimidazol-2-yl)-4-hydroxy-1-methylpyrazol-3-yl]phenyl]methyl]carbamate
CID 135988697
[2-(3,5-dichlorophenyl)-3H-benzimidazol-5-yl]methanamine
CID 79004447
2-[5-(4-cyclopropylphenyl)-4-hydroxy-2-methylpyrazol-3-yl]-3H-benzimidazole-5-carboxamide
CID 135857348

Frequently Asked Questions

What is the IUPAC name of 5-[6-(aminomethyl)-1H-benzimidazol-2-yl]-3-(4-chlorophenyl)-1-methylpyrazol-4-ol;3-(4-chlorophenyl)-5-(6-isocyano-1H-benzimidazol-2-yl)-1-methylpyrazol-4-ol;methane?
The IUPAC name of 5-[6-(aminomethyl)-1H-benzimidazol-2-yl]-3-(4-chlorophenyl)-1-methylpyrazol-4-ol;3-(4-chlorophenyl)-5-(6-isocyano-1H-benzimidazol-2-yl)-1-methylpyrazol-4-ol;methane (CID 158133695) is 5-[6-(aminomethyl)-1H-benzimidazol-2-yl]-3-(4-chlorophenyl)-1-methylpyrazol-4-ol;3-(4-chlorophenyl)-5-(6-isocyano-1H-benzimidazol-2-yl)-1-methylpyrazol-4-ol;methane.
What is the SMILES notation for 5-[6-(aminomethyl)-1H-benzimidazol-2-yl]-3-(4-chlorophenyl)-1-methylpyrazol-4-ol;3-(4-chlorophenyl)-5-(6-isocyano-1H-benzimidazol-2-yl)-1-methylpyrazol-4-ol;methane?
The canonical SMILES for 5-[6-(aminomethyl)-1H-benzimidazol-2-yl]-3-(4-chlorophenyl)-1-methylpyrazol-4-ol;3-(4-chlorophenyl)-5-(6-isocyano-1H-benzimidazol-2-yl)-1-methylpyrazol-4-ol;methane is C.C.Cn1nc(-c2ccc(Cl)cc2)c(O)c1-c1nc2ccc(CN)cc2[nH]1.[C-]#[N+]c1ccc2nc(-c3c(O)c(-c4ccc(Cl)cc4)nn3C)[nH]c2c1.
What is the InChIKey of 5-[6-(aminomethyl)-1H-benzimidazol-2-yl]-3-(4-chlorophenyl)-1-methylpyrazol-4-ol;3-(4-chlorophenyl)-5-(6-isocyano-1H-benzimidazol-2-yl)-1-methylpyrazol-4-ol;methane?
The InChIKey is FTBWQFWKCUVYTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClN5O.C18H16ClN5O.2CH4/c1-20-12-7-8-13-14(9-12)22-18(21-13)16-17(25)15(23-24(16)2)10-3-5-11(19)6-4-10;1-24-16(17(25)15(23-24)11-3-5-12(19)6-4-11)18-21-13-7-2-10(9-20)8-14(13)22-18;;/h3-9,25H,2H3,(H,21,22);2-8,25H,9,20H2,1H3,(H,21,22);2*1H4.
What are the key properties of 5-[6-(aminomethyl)-1H-benzimidazol-2-yl]-3-(4-chlorophenyl)-1-methylpyrazol-4-ol;3-(4-chlorophenyl)-5-(6-isocyano-1H-benzimidazol-2-yl)-1-methylpyrazol-4-ol;methane?
5-[6-(aminomethyl)-1H-benzimidazol-2-yl]-3-(4-chlorophenyl)-1-methylpyrazol-4-ol;3-(4-chlorophenyl)-5-(6-isocyano-1H-benzimidazol-2-yl)-1-methylpyrazol-4-ol;methane has a molecular weight of 735.68 g/mol, XLogP of 9.26, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(aminomethyl)-1H-benzimidazol-2-yl]-3-(4-chlorophenyl)-1-methylpyrazol-4-ol;3-(4-chlorophenyl)-5-(6-isocyano-1H-benzimidazol-2-yl)-1-methylpyrazol-4-ol;methane is sourced from PubChem (CID 158133695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).